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AG000NMM

1254-03-1 | Cholest-4-en-3-one, 7,12-dihydroxy-, (7α,12α)-

AG000NMM

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CAS Number	1254-03-1
Catalog Number	AG000NMM(AGN-PC-0O0QKP)
Chemical Name	Cholest-4-en-3-one, 7,12-dihydroxy-, (7α,12α)-
IUPAC Name	(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI	InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key	UQPYXHJTHPHOMM-NIBOIBLTSA-N
MDL Number	MFCD00870344
Molecular Formula	C27H44O3
Molecular Weight	416.6365
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Synonyms	7 alpha,12 alpha-dihydroxy-5-cholesten-3-one, 7alpha,12alpha-dihydroxy-4-cholesten-3-one, 4-cholesten-7alpha,12alpha-diol-3-one, 1254-03-1, 7\|A,12\|A-Dihydroxycholest-4-en-3-one, 7alpha,12alpha-Dihydroxycholest-4-en-3-one, Cholest-4-en-3-one, 7,12-dihydroxy-, (7alpha,12alpha)-, CHEBI:28477, AC1MIXVM, 7alpha,12alpha-Dihydroxy-5-cholesten-3-one, SCHEMBL2105777, LMST04030114, ZINC13543181, 7a,12a-dihydroxy-4-cholesten-3-one, Cholest-4-ene-7\|A,12\|A-diol-3-one, AN-48938, C17339, (7\|A,12\|A)-7,12-Dihydroxycholest-4-en-3-one, (7R,8R,9S,10R,12S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-7,12-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, 7,12-Dihydroxycholest-4-en-3-one, C27-H44-O3, CID3081958,

Complexity	696
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Exact Mass	416.329g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	416.646g/mol
Monoisotopic Mass	416.329g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	57.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited

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